Compound Detail
CHEMBL3318333
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Basic Information
| ChEMBL ID | CHEMBL3318333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPAOBOHNCAUWEH-WOJGMQOQSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.8
MW (Da)
3.26
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL1075307 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.51 | 4.3533 | 31000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of mouse IDO1 expressed in mouse P815B cells using L-tryptophan subst... | 25036789 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of mouse TDO expressed in mouse P815B cells using L-tryptophan substr... | 25036789 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25036789 | 10.1016/j.ejmech.2014.06.078 | Indoleamine 2,3-dioxygenase 1 | 5 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | Tryptophan 2,3-dioxygenase | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | ADMET | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine